Theoretical studies on the structure and properties of BN clusters (BN)n and endohedral metallo-BN clusters M@(BN)n

The structure, stabilities, aromaticity, Infrared, Raman, and electronic spectra of BN clusters (BN)n (n = 12, 16, 20, 24, 28, 36) and endohedral metal-doped BN clusters M@(BN)n (M = Ca, Zn) have been predicted within density functional theory. The energy gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital does not change much with the size of BN cluster. However, such gap changes with metal atom in metal-doped BN clusters. Blue-shift of major peaks in Infrared spectra and red-shift of major peaks in Raman and electronic spectra occur in those BN clusters. The effect of doping of different metal atoms on the properties of the doped BN cluster has been revealed by the doping of Ca and Zn in those clusters.